ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate

C21H24N2O4S — CID 128974392

IUPACethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CNC(=O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)n1
InChIInChI=1S/C21H24N2O4S/c1-4-26-20(25)16-11-28-18(23-16)10-22-19(24)15-9-21(15)5-6-27-17-8-13(3)12(2)7-14(17)21/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,22,24)/t15-,21-/m0/s1
InChIKeyJDXUEIKKLNAIKW-BTYIYWSLSA-N
MW400.50 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 128974392) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID128974392
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CNC(=O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)n1
InChIInChI=1S/C21H24N2O4S/c1-4-26-20(25)16-11-28-18(23-16)10-22-19(24)15-9-21(15)5-6-27-17-8-13(3)12(2)7-14(17)21/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,22,24)/t15-,21-/m0/s1
InChIKeyJDXUEIKKLNAIKW-BTYIYWSLSA-N
XLogP3.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 128974392) is ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CNC(=O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)n1.
What is the InChIKey of ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JDXUEIKKLNAIKW-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-26-20(25)16-11-28-18(23-16)10-22-19(24)15-9-21(15)5-6-27-17-8-13(3)12(2)7-14(17)21/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,22,24)/t15-,21-/m0/s1.
What are the key properties of ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 128974392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).